6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C20H27N3O5S — CID 20869028

IUPAC6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc21
InChIInChI=1S/C20H27N3O5S/c1-21-17-7-6-16(14-18(17)28-20(21)25)29(26,27)23-12-8-15(9-13-23)19(24)22-10-4-2-3-5-11-22/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyQFUPQPRQMBSQLW-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.93
Rot. Bonds3

About 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 20869028) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID20869028
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc21
InChIInChI=1S/C20H27N3O5S/c1-21-17-7-6-16(14-18(17)28-20(21)25)29(26,27)23-12-8-15(9-13-23)19(24)22-10-4-2-3-5-11-22/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyQFUPQPRQMBSQLW-UHFFFAOYSA-N
XLogP1.93
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

N-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 110350785
3-methyl-6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 40503494
6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 91908966
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92666569
3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 91909313
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 98464539
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 91909315
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 113003064

Frequently Asked Questions

What is the IUPAC name of 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 20869028) is 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc21.
What is the InChIKey of 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is QFUPQPRQMBSQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-21-17-7-6-16(14-18(17)28-20(21)25)29(26,27)23-12-8-15(9-13-23)19(24)22-10-4-2-3-5-11-22/h6-7,14-15H,2-5,8-13H2,1H3.
What are the key properties of 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 421.52 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 20869028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).